5-chloro-2-oxo-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 488537
• Molecular Formular: C21H19ClN4O2
• Molecular Mass: 394.85416
• Monoisotopic Mass: 394.11965355
• SMILES: c1(c(=O)[nH]cc(c1)Cl)C(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H19ClN4O2/c22-17-10-18(21(28)25-12-17)20(27)24-11-15-6-3-8-23-19(15)26-9-7-14-4-1-2-5-16(14)13-26/h1-6,8,10,12H,7,9,11,13H2,(H,24,27)(H,25,28)
• InChIKey: JKURMCTVNHRUJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-oxo-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-chloro-N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5-chloro-N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 40.816746 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.238484
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8408673
• LogD (pH = 7.4): 2.4758208
• Log P: 2.5030985
• Molar Refractivity: 110.6747 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 0.92
• LOG S: -2.86